N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H26IN5 — CID 111220768

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C20H25N5.HI/c1-21-20(23-15-17-14-16-6-2-3-7-18(16)17)25-12-10-24(11-13-25)19-8-4-5-9-22-19;/h2-9,17H,10-15H2,1H3,(H,21,23);1H
InChIKeyQXUYHXPJUIDHKQ-UHFFFAOYSA-N
MW463.37 g/mol
LogP2.74
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111220768) has the molecular formula C20H26IN5 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111220768
Molecular FormulaC20H26IN5
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C20H25N5.HI/c1-21-20(23-15-17-14-16-6-2-3-7-18(16)17)25-12-10-24(11-13-25)19-8-4-5-9-22-19;/h2-9,17H,10-15H2,1H3,(H,21,23);1H
InChIKeyQXUYHXPJUIDHKQ-UHFFFAOYSA-N
XLogP2.74
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184654
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221122
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144211
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N'-methyl-N-(2-methyl-2-phenylpropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221228
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219158
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
N'-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220005

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111220768) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1Cc2ccccc21)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QXUYHXPJUIDHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5.HI/c1-21-20(23-15-17-14-16-6-2-3-7-18(16)17)25-12-10-24(11-13-25)19-8-4-5-9-22-19;/h2-9,17H,10-15H2,1H3,(H,21,23);1H.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 463.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111220768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).